tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate

C19H27N3O4S — CID 97167346

IUPACtert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)22-11-7-8-14(13-22)12-21(4)17-15-9-5-6-10-16(15)27(24,25)20-17/h5-6,9-10,14H,7-8,11-13H2,1-4H3/t14-/m1/s1
InChIKeyYJOKCORUSHRHNT-CQSZACIVSA-N
MW393.51 g/mol
LogP2.71
Rot. Bonds2

About tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 97167346) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
PubChem CID97167346
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)22-11-7-8-14(13-22)12-21(4)17-15-9-5-6-10-16(15)27(24,25)20-17/h5-6,9-10,14H,7-8,11-13H2,1-4H3/t14-/m1/s1
InChIKeyYJOKCORUSHRHNT-CQSZACIVSA-N
XLogP2.71
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167272
tert-butyl (3S)-3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167273
tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119397367
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (3S)-3-[[methyl-(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 97167307
tert-butyl (3S)-3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167321
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3S)-3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167251
tert-butyl 3-[[(6-bromo-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate (CID 97167346) is tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate is CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is YJOKCORUSHRHNT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(23)22-11-7-8-14(13-22)12-21(4)17-15-9-5-6-10-16(15)27(24,25)20-17/h5-6,9-10,14H,7-8,11-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).